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1060810-24-3 molecular structure
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1-(4-bromo-6-methylpyridin-2-yl)ethan-1-one

ChemBase ID: 813686
Molecular Formular: C8H8BrNO
Molecular Mass: 214.05922
Monoisotopic Mass: 212.97892588
SMILES and InChIs

SMILES:
C(=O)(C)c1nc(cc(c1)Br)C
Canonical SMILES:
Brc1cc(C)nc(c1)C(=O)C
InChI:
InChI=1S/C8H8BrNO/c1-5-3-7(9)4-8(10-5)6(2)11/h3-4H,1-2H3
InChIKey:
MTNXMNGNCNJYDL-UHFFFAOYSA-N

Cite this record

CBID:813686 http://www.chembase.cn/molecule-813686.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-bromo-6-methylpyridin-2-yl)ethan-1-one
IUPAC Traditional name
1-(4-bromo-6-methylpyridin-2-yl)ethanone
Synonyms
1-(4-bromo-6-methylpyridin-2-yl)ethanone
CAS Number
1060810-24-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O35763 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O35763 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.914841  H Acceptors
H Donor LogD (pH = 5.5) 1.5988498 
LogD (pH = 7.4) 1.5991896  Log P 1.599194 
Molar Refractivity 46.1462 cm3 Polarizability 17.792835 Å3
Polar Surface Area 29.96 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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